2-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 118903
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(C1C(CCC1)C)O
• Canonical SMILES: CC1CCCC1C(=O)O
• InChI: InChI=1S/C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
• InChIKey: YDUMDNFZGQAOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-methylcyclopentane-1-carboxylic acid
• Synonyms: 2-methylcyclopentanecarboxylic acid

Database IDs

• CAS Number: 5454-78-4
• MDL Number: MFCD11655621
• PubChem SID: 162102941
• PubChem CID: 229502

CALCULATED PROPERTIES

• Acid pKa: 4.8154726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9670779
• LogD (pH = 7.4): -0.8063526
• Log P: 1.7326069
• Molar Refractivity: 33.7935 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.514

Product Information

• Purity: 95+%